2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C23H21N3O7 — CID 90643501

IUPAC2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C23H21N3O7/c1-30-17-5-2-4-16(14-17)8-9-20-24-15-21(26(28)29)25(20)10-11-33-23(27)18-6-3-7-19-22(18)32-13-12-31-19/h2-9,14-15H,10-13H2,1H3/b9-8-
InChIKeyHMBRHTYEQJAROZ-HJWRWDBZSA-N
MW451.44 g/mol
LogP3.60
Rot. Bonds8

About 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 90643501) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Name2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID90643501
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C23H21N3O7/c1-30-17-5-2-4-16(14-17)8-9-20-24-15-21(26(28)29)25(20)10-11-33-23(27)18-6-3-7-19-22(18)32-13-12-31-19/h2-9,14-15H,10-13H2,1H3/b9-8-
InChIKeyHMBRHTYEQJAROZ-HJWRWDBZSA-N
XLogP3.60
TPSA114.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 90643501) is 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is COc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)c1.
What is the InChIKey of 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is HMBRHTYEQJAROZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-30-17-5-2-4-16(14-17)8-9-20-24-15-21(26(28)29)25(20)10-11-33-23(27)18-6-3-7-19-22(18)32-13-12-31-19/h2-9,14-15H,10-13H2,1H3/b9-8-.
What are the key properties of 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 90643501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).